Cerdulatinib - Moligand™, ≥98% , Tyrosine-protein kinase TYK2 inhibitor, CAS No.1198300-79-6, Tyrosine-protein kinase TYK2 inhibitor

CAS: 1198300-79-6 Cat. No.: C413025 分子式: C₂₀H₂₇N₇O₃S 分子量: 445.54

GRADE & PURITY Moligand™, ≥98%

Synonyms

HY-15999 | s3566 | AS-56368 | Q27075860 | Cerdulatinib | PRT2070 | PRT-2070 | Z1509507773 | RVT-502 | 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide | SB16931 | 2,4,6-trinitro-toluene | AKOS026750510 | Ce

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

同義語

HY-15999 | s3566 | AS-56368 | Q27075860 | Cerdulatinib | PRT2070 | PRT-2070 | Z1509507773 | RVT-502 | 4-(cyclopropylamino)-2-((4-(4-(ethylsulfonyl)piperazin-1-yl)phenyl)amino)pyrimidine-5-carboxamide | SB16931 | 2,4,6-trinitro-toluene | AKOS026750510 | Ce

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

Cerdulatinib (PRT062070, PRT2070) is a potent and selective inhibitor of Tyk2 with IC50 of 0.5 nM. Cerdulatinib is also a dual inhibitor of JAK and SYK with IC50 of 12 nM, 6 nM, 8 nM and 32 nM for JAK1, JAK2, JAK3 and SYK, respectively.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Tyrosine-protein kinase TYK2 inhibitor

純度

≥98%

名前と識別子

• パブケム・シド: 488201014
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488201014
• カノニカル・スマイル: CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N
• IUPAC Name: 4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• InChIKey: BGLPECHZZQDNCD-UHFFFAOYSA-N
• INCHI: 1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
• 異性体SMILES: CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N
• 分子量: 445.54
• Reaxy-Rn: 19733825
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19733825&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Pyrimidinecarboxamides Aniline and substituted anilines Dialkylarylamines Aminopyrimidines and derivatives Organosulfonamides Organic sulfonamides Imidolactams Vinylogous amides Heteroaromatic compounds Sulfonyls Amino acids and derivatives Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Pyrimidinecarboxamide - Pyrimidine-5-carboxylic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Aminopyrimidine - Monocyclic benzene moiety - Pyrimidine - Organic sulfonic acid amide - Imidolactam - Benzenoid - Organosulfonic acid amide - Heteroaromatic compound - Organic sulfonic acid or derivatives - Vinylogous amide - Organosulfonic acid or derivatives - Sulfonyl - Primary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Tertiary amine - Azacycle - Carboxylic acid derivative - Amine - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

関連ターゲット（人間）

CSF1R Tclin Macrophage colony-stimulating factor 1 receptor (1 Activities)

Discover Target: CSF1R

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

STK4 Tchem Serine/threonine-protein kinase 4 (1 Activities)

Discover Target: STK4

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TYK2 Tclin Non-receptor tyrosine-protein kinase TYK2 (1 Activities)

Discover Target: TYK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

JAK3 Tclin Tyrosine-protein kinase JAK3 (2 Activities)

Discover Target: JAK3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

SYK Tclin Tyrosine-protein kinase SYK (1 Activities)

Discover Target: SYK

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

JAK1 Tclin Tyrosine-protein kinase JAK1 (2 Activities)

Discover Target: JAK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

NUAK1 Tchem NUAK family SNF1-like kinase 1 (1 Activities)

Discover Target: NUAK1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

JAK2 Tclin Tyrosine-protein kinase JAK2 (2 Activities)

Discover Target: JAK2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

MAP3K9 Tchem Mitogen-activated protein kinase kinase kinase 9 (1 Activities)

Discover Target: MAP3K9

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

JAK3 Tclin Tyrosine-protein kinase JAK3 (8349 Activities)

Discover Target: JAK3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK1 Tclin Tyrosine-protein kinase JAK1 (8569 Activities)

Discover Target: JAK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)

Discover Target: JAK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TYK2 Tclin Tyrosine-protein kinase TYK2 (5029 Activities)

Discover Target: TYK2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

NUAK1 Tchem NUAK family SNF1-like kinase 1 (1769 Activities)

Discover Target: NUAK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

作用メカニズム

化学的性質と物理的性質

• 分子量: 445.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 8
• Exact Mass: 445.19 Da
• Monoisotopic Mass: 445.19 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 711.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1